3-nonyl-1-benzothiophene

C17H24S — CID 58298038

IUPAC3-nonyl-1-benzothiophene
SMILESCCCCCCCCCc1csc2ccccc12
InChIInChI=1S/C17H24S/c1-2-3-4-5-6-7-8-11-15-14-18-17-13-10-9-12-16(15)17/h9-10,12-14H,2-8,11H2,1H3
InChIKeyJRZQQILGBWLXDH-UHFFFAOYSA-N
MW260.45 g/mol
LogP6.19
Rot. Bonds8

About 3-nonyl-1-benzothiophene

3-nonyl-1-benzothiophene (PubChem CID 58298038) has the molecular formula C17H24S and a molecular weight of 260.45 g/mol. Its IUPAC name is 3-nonyl-1-benzothiophene.

Molecular Properties

Compound Name3-nonyl-1-benzothiophene
PubChem CID58298038
Molecular FormulaC17H24S
Molecular Weight260.45 g/mol
Exact Mass260.16
IUPAC Name3-nonyl-1-benzothiophene
SMILESCCCCCCCCCc1csc2ccccc12
InChIInChI=1S/C17H24S/c1-2-3-4-5-6-7-8-11-15-14-18-17-13-10-9-12-16(15)17/h9-10,12-14H,2-8,11H2,1H3
InChIKeyJRZQQILGBWLXDH-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nonyl-1-benzothiophene?
The IUPAC name of 3-nonyl-1-benzothiophene (CID 58298038) is 3-nonyl-1-benzothiophene.
What is the SMILES notation for 3-nonyl-1-benzothiophene?
The canonical SMILES for 3-nonyl-1-benzothiophene is CCCCCCCCCc1csc2ccccc12.
What is the InChIKey of 3-nonyl-1-benzothiophene?
The InChIKey is JRZQQILGBWLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24S/c1-2-3-4-5-6-7-8-11-15-14-18-17-13-10-9-12-16(15)17/h9-10,12-14H,2-8,11H2,1H3.
What are the key properties of 3-nonyl-1-benzothiophene?
3-nonyl-1-benzothiophene has a molecular weight of 260.45 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-1-benzothiophene is sourced from PubChem (CID 58298038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).